(12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide

C33H39F5N6O3 — CID 178164088

About (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide

(12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide (PubChem CID 178164088) has the molecular formula C33H39F5N6O3 and a molecular weight of 662.70 g/mol. Its IUPAC name is (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide.

Molecular Properties

• Compound Name: (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide
• PubChem CID: 178164088
• Molecular Formula: C33H39F5N6O3
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.30
• IUPAC Name: (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide
• SMILES: CCCC(C)NC[C@@H]1Nc2nc(C(=O)NC34COC(C)(C3)C4)c(C)c3c(F)c(-c4cc(N)cc(F)c4CC(F)(F)F)nc(c23)OC1C
• InChI: InChI=1S/C33H39F5N6O3/c1-6-7-15(2)40-11-22-17(4)47-30-24-23(25(35)27(43-30)19-8-18(39)9-21(34)20(19)10-33(36,37)38)16(3)26(42-28(24)41-22)29(45)44-32-12-31(5,13-32)46-14-32/h8-9,15,17,22,40H,6-7,10-14,39H2,1-5H3,(H,41,42)(H,44,45)/t15?,17?,22-,31?,32?/m0/s1
• InChIKey: SULLSVCCTLYFOI-SMZZKCIVSA-N
• XLogP: 5.96
• TPSA: 123.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide?

The IUPAC name of (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide (CID 178164088) is (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide.

What is the SMILES notation for (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide?

The canonical SMILES for (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide is CCCC(C)NC[C@@H]1Nc2nc(C(=O)NC34COC(C)(C3)C4)c(C)c3c(F)c(-c4cc(N)cc(F)c4CC(F)(F)F)nc(c23)OC1C.

What is the InChIKey of (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide?

The InChIKey is SULLSVCCTLYFOI-SMZZKCIVSA-N. The full InChI is InChI=1S/C33H39F5N6O3/c1-6-7-15(2)40-11-22-17(4)47-30-24-23(25(35)27(43-30)19-8-18(39)9-21(34)20(19)10-33(36,37)38)16(3)26(42-28(24)41-22)29(45)44-32-12-31(5,13-32)46-14-32/h8-9,15,17,22,40H,6-7,10-14,39H2,1-5H3,(H,41,42)(H,44,45)/t15?,17?,22-,31?,32?/m0/s1.

What are the key properties of (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide?

(12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide has a molecular weight of 662.70 g/mol, XLogP of 5.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-[5-amino-3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6-fluoro-4,11-dimethyl-N-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-12-[(pentan-2-ylamino)methyl]-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-3-carboxamide is sourced from PubChem (CID 178164088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).